3-[[1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methoxy]benzonitrile

C25H33N3O — CID 57219100

IUPAC3-[[1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methoxy]benzonitrile
SMILESCCCCN1CCC(c2ccc(N(C)C)cc2)C(COc2cccc(C#N)c2)C1
InChIInChI=1S/C25H33N3O/c1-4-5-14-28-15-13-25(21-9-11-23(12-10-21)27(2)3)22(18-28)19-29-24-8-6-7-20(16-24)17-26/h6-12,16,22,25H,4-5,13-15,18-19H2,1-3H3
InChIKeyUFBYAKVQJHTZEE-UHFFFAOYSA-N
MW391.56 g/mol
LogP4.91
Rot. Bonds8

About 3-[[1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methoxy]benzonitrile

3-[[1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methoxy]benzonitrile (PubChem CID 57219100) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is 3-[[1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-[[1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methoxy]benzonitrile
PubChem CID57219100
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC Name3-[[1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methoxy]benzonitrile
SMILESCCCCN1CCC(c2ccc(N(C)C)cc2)C(COc2cccc(C#N)c2)C1
InChIInChI=1S/C25H33N3O/c1-4-5-14-28-15-13-25(21-9-11-23(12-10-21)27(2)3)22(18-28)19-29-24-8-6-7-20(16-24)17-26/h6-12,16,22,25H,4-5,13-15,18-19H2,1-3H3
InChIKeyUFBYAKVQJHTZEE-UHFFFAOYSA-N
XLogP4.91
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[1-butyl-3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)piperidin-4-yl]-N,N-dimethylaniline
CID 23197578
3-[(1-pentyl-4-thiophen-2-ylpiperidin-3-yl)methoxy]benzonitrile
CID 19900576
N,N-dimethyl-4-[(3S,4R)-1-pentyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline
CID 70083965
[(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methanol
CID 18653697
[1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methanol
CID 19014393
1-[[(3R,4S)-1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methyl]pyrrole-2,5-diol
CID 54360896
3-[3-[3-(dimethylamino)pyrrolidin-1-yl]propoxy]benzonitrile
CID 63164400
(3R,4S)-1-butyl-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride
CID 67842256
3-[(3-methoxyphenoxy)methyl]-1-pentyl-4-thiophen-3-ylpiperidine
CID 19900546
4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N-methylaniline;hydrochloride
CID 67674496
4-[(3R,4S)-1-butyl-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]aniline;hydrochloride
CID 67673628
4-[1-(cyclopropylmethyl)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-4-yl]-N,N-dimethylaniline
CID 19014406

Frequently Asked Questions

What is the IUPAC name of 3-[[1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methoxy]benzonitrile?
The IUPAC name of 3-[[1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methoxy]benzonitrile (CID 57219100) is 3-[[1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methoxy]benzonitrile.
What is the SMILES notation for 3-[[1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methoxy]benzonitrile?
The canonical SMILES for 3-[[1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methoxy]benzonitrile is CCCCN1CCC(c2ccc(N(C)C)cc2)C(COc2cccc(C#N)c2)C1.
What is the InChIKey of 3-[[1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methoxy]benzonitrile?
The InChIKey is UFBYAKVQJHTZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O/c1-4-5-14-28-15-13-25(21-9-11-23(12-10-21)27(2)3)22(18-28)19-29-24-8-6-7-20(16-24)17-26/h6-12,16,22,25H,4-5,13-15,18-19H2,1-3H3.
What are the key properties of 3-[[1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methoxy]benzonitrile?
3-[[1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methoxy]benzonitrile has a molecular weight of 391.56 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-butyl-4-[4-(dimethylamino)phenyl]piperidin-3-yl]methoxy]benzonitrile is sourced from PubChem (CID 57219100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).